(1S,4R,6R,7Z,14R,18R)-18-(1,3-benzothiazol-2-yloxy)-14-benzyl-2,15-dioxo-N-phenoxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C39H41N3O5S — CID 58177039

About (1S,4R,6R,7Z,14R,18R)-18-(1,3-benzothiazol-2-yloxy)-14-benzyl-2,15-dioxo-N-phenoxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6R,7Z,14R,18R)-18-(1,3-benzothiazol-2-yloxy)-14-benzyl-2,15-dioxo-N-phenoxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 58177039) has the molecular formula C39H41N3O5S and a molecular weight of 663.84 g/mol. Its IUPAC name is (1S,4R,6R,7Z,14R,18R)-18-(1,3-benzothiazol-2-yloxy)-14-benzyl-2,15-dioxo-N-phenoxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: (1S,4R,6R,7Z,14R,18R)-18-(1,3-benzothiazol-2-yloxy)-14-benzyl-2,15-dioxo-N-phenoxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 58177039
• Molecular Formula: C39H41N3O5S
• Molecular Weight: 663.84 g/mol
• Exact Mass: 663.28
• IUPAC Name: (1S,4R,6R,7Z,14R,18R)-18-(1,3-benzothiazol-2-yloxy)-14-benzyl-2,15-dioxo-N-phenoxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• SMILES: O=C1C[C@]2(C(=O)NOc3ccccc3)C[C@@H]2/C=C\CCCCC[C@H](Cc2ccccc2)C(=O)N2C[C@H](Oc3nc4ccccc4s3)C[C@@H]12
• InChI: InChI=1S/C39H41N3O5S/c43-34-25-39(37(45)41-47-30-18-10-5-11-19-30)24-29(39)17-9-3-1-2-8-16-28(22-27-14-6-4-7-15-27)36(44)42-26-31(23-33(34)42)46-38-40-32-20-12-13-21-35(32)48-38/h4-7,9-15,17-21,28-29,31,33H,1-3,8,16,22-26H2,(H,41,45)/b17-9-/t28-,29+,31-,33+,39-/m1/s1
• InChIKey: VNUCZOGEKPPWOS-RTVUTPIPSA-N
• XLogP: 7.10
• TPSA: 97.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.84
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6R,7Z,14R,18R)-18-(1,3-benzothiazol-2-yloxy)-14-benzyl-2,15-dioxo-N-phenoxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of (1S,4R,6R,7Z,14R,18R)-18-(1,3-benzothiazol-2-yloxy)-14-benzyl-2,15-dioxo-N-phenoxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 58177039) is (1S,4R,6R,7Z,14R,18R)-18-(1,3-benzothiazol-2-yloxy)-14-benzyl-2,15-dioxo-N-phenoxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

What is the SMILES notation for (1S,4R,6R,7Z,14R,18R)-18-(1,3-benzothiazol-2-yloxy)-14-benzyl-2,15-dioxo-N-phenoxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The canonical SMILES for (1S,4R,6R,7Z,14R,18R)-18-(1,3-benzothiazol-2-yloxy)-14-benzyl-2,15-dioxo-N-phenoxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is O=C1C[C@]2(C(=O)NOc3ccccc3)C[C@@H]2/C=C\CCCCC[C@H](Cc2ccccc2)C(=O)N2C[C@H](Oc3nc4ccccc4s3)C[C@@H]12.

What is the InChIKey of (1S,4R,6R,7Z,14R,18R)-18-(1,3-benzothiazol-2-yloxy)-14-benzyl-2,15-dioxo-N-phenoxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The InChIKey is VNUCZOGEKPPWOS-RTVUTPIPSA-N. The full InChI is InChI=1S/C39H41N3O5S/c43-34-25-39(37(45)41-47-30-18-10-5-11-19-30)24-29(39)17-9-3-1-2-8-16-28(22-27-14-6-4-7-15-27)36(44)42-26-31(23-33(34)42)46-38-40-32-20-12-13-21-35(32)48-38/h4-7,9-15,17-21,28-29,31,33H,1-3,8,16,22-26H2,(H,41,45)/b17-9-/t28-,29+,31-,33+,39-/m1/s1.

What are the key properties of (1S,4R,6R,7Z,14R,18R)-18-(1,3-benzothiazol-2-yloxy)-14-benzyl-2,15-dioxo-N-phenoxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

(1S,4R,6R,7Z,14R,18R)-18-(1,3-benzothiazol-2-yloxy)-14-benzyl-2,15-dioxo-N-phenoxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 663.84 g/mol, XLogP of 7.10, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6R,7Z,14R,18R)-18-(1,3-benzothiazol-2-yloxy)-14-benzyl-2,15-dioxo-N-phenoxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 58177039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).